
 CHEMBL1802479

131134  0  0  0  0  0  0  0  0999 V2000
    3.3572    2.7936   -5.5445 C   0  0  0  0  0
    3.4296    3.6896   -4.3205 C   0  0  0  0  0
    3.7422    2.9857   -3.0741 N   0  0  0  0  0
    2.6810    2.1278   -2.5206 C   0  0  0  0  0
    2.9346    0.6489   -2.7309 C   0  0  0  0  0
    3.7725   -0.0645   -1.8601 C   0  0  0  0  0
    4.0142   -1.4264   -2.0522 C   0  0  0  0  0
    3.4230   -2.0957   -3.1199 C   0  0  0  0  0
    2.5798   -1.4063   -3.9872 C   0  0  0  0  0
    2.3305   -0.0462   -3.7885 C   0  0  0  0  0
    4.8568    3.2125   -2.2710 C   0  0  0  0  0
    4.8812    2.8194   -1.0965 O   0  0  0  0  0
    6.1095    3.9669   -2.7896 C   0  0  0  0  0
    6.6897    3.3282   -4.0627 C   0  0  0  0  0
    8.0766    3.8314   -4.3935 C   0  0  0  0  0
    9.2084    3.2035   -3.8592 C   0  0  0  0  0
   10.4851    3.6803   -4.1603 C   0  0  0  0  0
   10.6429    4.7873   -4.9926 C   0  0  0  0  0
    9.5239    5.4205   -5.5267 C   0  0  0  0  0
    8.2464    4.9461   -5.2282 C   0  0  0  0  0
    5.8770    5.4086   -2.9130 N   0  0  0  0  0
    6.1828    6.4442   -2.0962 C   0  0  0  0  0
    5.7148    7.5461   -2.4079 O   0  0  0  0  0
    7.0375    6.3166   -0.8214 C   0  0  0  0  0
    6.3229    5.5724    0.3125 C   0  0  0  0  0
    7.0291    5.7978    1.6540 C   0  0  0  0  0
    6.1924    5.3378    2.8451 C   0  0  0  0  0
    7.0185    5.3145    4.0484 N   0  0  0  0  0
    7.2378    6.3856    4.7082 C   0  0  0  0  0
    6.8286    7.6544    4.4879 N   0  0  0  0  0
    7.9938    6.3393    5.8262 N   0  0  0  0  0
    8.3726    5.7828   -1.0824 N   0  0  0  0  0
    9.5747    6.4016   -1.2150 C   0  0  0  0  0
   10.5415    5.6995   -1.5278 O   0  0  0  0  0
    9.7735    7.9203   -1.0411 C   0  0  0  0  0
    9.2064    8.6547   -2.2674 C   0  0  0  0  0
    9.9076    9.9739   -2.4978 C   0  0  0  0  0
   10.9672   10.0567   -3.4120 C   0  0  0  0  0
   11.6394   11.2638   -3.6067 C   0  0  0  0  0
   11.2647   12.3952   -2.8853 C   0  0  0  0  0
   10.2154   12.3223   -1.9716 C   0  0  0  0  0
    9.5373   11.1182   -1.7790 C   0  0  0  0  0
    9.2125    8.4250    0.2176 N   0  0  0  0  0
    9.7040    8.4205    1.4846 C   0  0  0  0  0
    8.9572    8.8576    2.3688 O   0  0  0  0  0
   11.1654    8.0686    1.8020 C   0  0  0  0  0
   11.6690    6.7151    1.3007 C   0  0  0  0  0
   12.5726    6.1647    2.2674 O   0  0  0  0  0
   11.9853    9.2133    1.3733 N   0  0  0  0  0
   12.6717   10.0865    2.1713 C   0  0  0  0  0
   12.7514   11.2595    1.7973 O   0  0  0  0  0
   13.3264    9.6464    3.4999 C   0  0  0  0  0
   12.3255    9.7172    4.6630 C   0  0  0  0  0
   12.9833    9.5726    6.0145 C   0  0  0  0  0
   13.5093   10.6912    6.6735 C   0  0  0  0  0
   14.1192   10.5512    7.9207 C   0  0  0  0  0
   14.2108    9.2949    8.5175 C   0  0  0  0  0
   13.6937    8.1762    7.8680 C   0  0  0  0  0
   13.0834    8.3128    6.6213 C   0  0  0  0  0
   13.9446    8.3318    3.3143 N   0  0  0  0  0
   15.0783    8.0805    2.5886 C   0  0  0  0  0
   15.2641    6.9411    2.1519 O   0  0  0  0  0
   16.1156    9.1860    2.3890 C   0  0  0  0  0
   16.9250    9.3128    3.5840 N   0  0  0  0  0
   18.0467    8.5993    3.9068 C   0  0  0  0  0
   18.4925    8.6948    5.0506 O   0  0  0  0  0
   18.7265    7.7393    2.8381 C   0  0  0  0  0
   19.5934    8.5646    1.9871 N   0  0  0  0  0
    3.3604    3.4030   -6.4544 H   0  0  0  0  0
    2.4319    2.2151   -5.5540 H   0  0  0  0  0
    4.2023    2.1005   -5.5907 H   0  0  0  0  0
    2.4760    4.2121   -4.1794 H   0  0  0  0  0
    4.1595    4.4669   -4.5201 H   0  0  0  0  0
    1.7200    2.4103   -2.9678 H   0  0  0  0  0
    2.5703    2.3229   -1.4464 H   0  0  0  0  0
    4.2374    0.4346   -1.0119 H   0  0  0  0  0
    4.6617   -1.9632   -1.3635 H   0  0  0  0  0
    3.6122   -3.1553   -3.2700 H   0  0  0  0  0
    2.1101   -1.9294   -4.8162 H   0  0  0  0  0
    1.6487    0.4602   -4.4658 H   0  0  0  0  0
    6.8535    3.8234   -2.0020 H   0  0  0  0  0
    6.0565    3.5122   -4.9347 H   0  0  0  0  0
    6.7225    2.2363   -3.9506 H   0  0  0  0  0
    9.1103    2.3391   -3.2062 H   0  0  0  0  0
   11.3603    3.1963   -3.7336 H   0  0  0  0  0
   11.6397    5.1565   -5.2185 H   0  0  0  0  0
    9.6465    6.2828   -6.1768 H   0  0  0  0  0
    7.3848    5.4540   -5.6551 H   0  0  0  0  0
    5.3105    5.7326   -3.6836 H   0  0  0  0  0
    7.1470    7.3493   -0.4948 H   0  0  0  0  0
    6.2901    4.4978    0.1180 H   0  0  0  0  0
    5.2849    5.9210    0.3779 H   0  0  0  0  0
    7.2513    6.8619    1.7722 H   0  0  0  0  0
    7.9933    5.2744    1.6526 H   0  0  0  0  0
    5.8268    4.3196    2.6703 H   0  0  0  0  0
    5.3033    5.9673    2.9716 H   0  0  0  0  0
    6.4451    7.8111    3.5661 H   0  0  0  0  0
    7.5848    8.3170    4.6389 H   0  0  0  0  0
    8.1486    5.3733    6.0976 H   0  0  0  0  0
    7.5858    6.8686    6.5868 H   0  0  0  0  0
    8.4539    4.7922   -1.2764 H   0  0  0  0  0
   10.8567    8.0777   -0.9943 H   0  0  0  0  0
    8.1315    8.8412   -2.1600 H   0  0  0  0  0
    9.3119    8.0371   -3.1692 H   0  0  0  0  0
   11.2766    9.1826   -3.9815 H   0  0  0  0  0
   12.4566   11.3225   -4.3211 H   0  0  0  0  0
   11.7901   13.3351   -3.0348 H   0  0  0  0  0
    9.9255   13.2056   -1.4077 H   0  0  0  0  0
    8.7189   11.0854   -1.0637 H   0  0  0  0  0
    8.2714    8.7976    0.1911 H   0  0  0  0  0
   11.1914    8.0190    2.8894 H   0  0  0  0  0
   12.1944    6.7936    0.3444 H   0  0  0  0  0
   10.8486    5.9990    1.2095 H   0  0  0  0  0
   13.4372    6.0172    1.8238 H   0  0  0  0  0
   11.6548    9.6916    0.5396 H   0  0  0  0  0
   14.1329   10.3621    3.6948 H   0  0  0  0  0
   11.5431    8.9575    4.5888 H   0  0  0  0  0
   11.7912   10.6764    4.6320 H   0  0  0  0  0
   13.4425   11.6799    6.2251 H   0  0  0  0  0
   14.5240   11.4225    8.4291 H   0  0  0  0  0
   14.6881    9.1868    9.4878 H   0  0  0  0  0
   13.7679    7.1957    8.3314 H   0  0  0  0  0
   12.6864    7.4276    6.1283 H   0  0  0  0  0
   13.3360    7.5149    3.3554 H   0  0  0  0  0
   15.6418   10.1493    2.1864 H   0  0  0  0  0
   16.7309    8.9409    1.5201 H   0  0  0  0  0
   16.5238    9.7783    4.3908 H   0  0  0  0  0
   17.9827    7.2118    2.2360 H   0  0  0  0  0
   19.3274    6.9773    3.3455 H   0  0  0  0  0
   19.0476    9.3012    1.5472 H   0  0  0  0  0
   19.9762    7.9860    1.2424 H   0  0  0  0  0
  1  2  1  0  0  0
  1 69  1  0  0  0
  1 70  1  0  0  0
  1 71  1  0  0  0
  2  3  1  0  0  0
  2 72  1  0  0  0
  2 73  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 74  1  0  0  0
  4 75  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 76  1  0  0  0
  7  8  2  0  0  0
  7 77  1  0  0  0
  8  9  1  0  0  0
  8 78  1  0  0  0
  9 10  2  0  0  0
  9 79  1  0  0  0
 10 80  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 81  1  0  0  0
 14 15  1  0  0  0
 14 82  1  0  0  0
 14 83  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 84  1  0  0  0
 17 18  2  0  0  0
 17 85  1  0  0  0
 18 19  1  0  0  0
 18 86  1  0  0  0
 19 20  2  0  0  0
 19 87  1  0  0  0
 20 88  1  0  0  0
 21 22  1  0  0  0
 21 89  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 90  1  0  0  0
 25 26  1  0  0  0
 25 91  1  0  0  0
 25 92  1  0  0  0
 26 27  1  0  0  0
 26 93  1  0  0  0
 26 94  1  0  0  0
 27 28  1  0  0  0
 27 95  1  0  0  0
 27 96  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 97  1  0  0  0
 30 98  1  0  0  0
 31 99  1  0  0  0
 31100  1  0  0  0
 32 33  1  0  0  0
 32101  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 43  1  0  0  0
 35 36  1  0  0  0
 35102  1  0  0  0
 36 37  1  0  0  0
 36103  1  0  0  0
 36104  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38105  1  0  0  0
 39 40  2  0  0  0
 39106  1  0  0  0
 40 41  1  0  0  0
 40107  1  0  0  0
 41 42  2  0  0  0
 41108  1  0  0  0
 42109  1  0  0  0
 43 44  1  0  0  0
 43110  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 49  1  0  0  0
 46 47  1  0  0  0
 46111  1  0  0  0
 47 48  1  0  0  0
 47112  1  0  0  0
 47113  1  0  0  0
 48114  1  0  0  0
 49 50  1  0  0  0
 49115  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 60  1  0  0  0
 52 53  1  0  0  0
 52116  1  0  0  0
 53 54  1  0  0  0
 53117  1  0  0  0
 53118  1  0  0  0
 54 55  2  0  0  0
 54 59  1  0  0  0
 55 56  1  0  0  0
 55119  1  0  0  0
 56 57  2  0  0  0
 56120  1  0  0  0
 57 58  1  0  0  0
 57121  1  0  0  0
 58 59  2  0  0  0
 58122  1  0  0  0
 59123  1  0  0  0
 60 61  1  0  0  0
 60124  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 64  1  0  0  0
 63125  1  0  0  0
 63126  1  0  0  0
 64 65  1  0  0  0
 64127  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67 68  1  0  0  0
 67128  1  0  0  0
 67129  1  0  0  0
 68130  1  0  0  0
 68131  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1802479

>  <PubChem CID>
53363725

>  <Formula>
C49H63N11O8

>  <Molecular Weight>
934.112000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[benzyl(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCN(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CN

>  <Isomeric SMILES>
CCN(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CN

>  <InChI Std. ID>
InChI=1S/C49H63N11O8/c1-2-60(31-36-22-13-6-14-23-36)48(68)40(28-35-20-11-5-12-21-35)58-44(64)37(24-15-25-53-49(51)52)56-46(66)39(27-34-18-9-4-10-19-34)57-47(67)41(32-61)59-45(65)38(26-33-16-7-3-8-17-33)55-43(63)30-54-42(62)29-50/h3-14,16-23,37-41,61H,2,15,24-32,50H2,1H3,(H,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H4,51,52,53)/t37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
VUDVXJKYZGQRLZ-LSLOANPCSA-N

